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ACROSORGANICS-ZINC00136156

 MMsINC code: MMs00004459
Type: Neutral
Formula: C14H21BrO
SMILES:   Brc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3

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Potential Energy
Epot(MMFF94)=83.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.225 g/mol  logS: -5.52558  SlogP: 4.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154965  Sterimol/B1: 3.5814  Sterimol/B2: 3.66473  Sterimol/B3: 4.10916
  Sterimol/B4: 5.88331  Sterimol/L: 12.1961 
 
 Surface and Volume Properties
  Accessible surface: 473.043  Positive charged surface: 257.058  Negative charged surface: 215.985  Volume: 262.75
  Hydrophobic surface: 359.532  Hydrophilic surface: 113.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.